def select_api(args):
db = SLDDB(DB_FILE)
res = db.search_material(filter_invalid=False, ID=int(args['ID']))
try:
material = db.select_material(res[0])
except IndexError:
return '## ID not found in database'
except Exception as e:
return repr(
e) + '<br >' + "Raised when tried to parse material = %s" % res[0]
out = material.export(xray_units=args.get('xray_unit', 'edens'))
return json.dumps(out, indent=' ')
def collect_combination(ids, name_dict):
db = SLDDB(DB_FILE)
elements=[]
loaded_ids={}
for id in ids:
if not id in loaded_ids:
try:
entry=db.search_material(name=ExactString(name_dict[id]))[0]
except KeyError:
possible_ids=name_dict.keys()
raise SequenceParseError(f"Not a valid identifier {id}, options are {''.join(possible_ids)}")
except IndexError:
raise SequenceParseError(f"Molecule {name_dict[id]} not found in database")
m=db.select_material(entry)
loaded_ids[id]=m
elements.append(loaded_ids[id])
result=elements[0]
for element in elements[1:]:
# combine molecule matierials
result+=element
return result
def collect_blendIDs(formula):
db = SLDDB(DB_FILE)
elements=[]
loaded_ids={}
items=[]
while '(' in clean_str(formula):
pre, formula=formula.split(')',1)
number=float(pre.split('*',1)[0].strip('(').strip())
ID=int(pre.split('*',1)[1].strip())
items.append((number, ID))
for number, ID in items:
if not ID in loaded_ids:
entry=db.search_material(ID=ID)[0]
m=db.select_material(entry)
loaded_ids[ID]=m
elements.append(number*loaded_ids[ID])
result=elements[0]
for element in elements[1:]:
# combine molecule matierials
result+=element
return result
def calculate_selection(ID):
db=SLDDB(DB_FILE)
res=db.search_material(ID=ID, filter_invalid=False)
try:
material=db.select_material(res[0])
except Exception as e:
return render_template('base.html', error=repr(e)+'<br >'+"Raised when tried to parse material = %s"%res[0])
match_point=0.
E, rho_x=material.rho_vs_E()
_, delta=material.delta_vs_E()
_, beta=material.beta_vs_E()
script='' # get_graph(E, rho_x.real, rho_x.imag, res[0]['name'])
if 'H' in material.formula or 'Hx' in material.formula:
deuterated=material.deuterated
if 'Hx' in material.formula:
exchanged=material.exchanged
match_point = 100.*material.match_exchange()
else:
exchanged=None
else:
deuterated=None
exchanged=None
if 'H' in material.formula or 'Hx' in material.formula or 'D' in material.formula \
or any([tag in res[0].get('tags', []) for tag in
['polymer', 'biology', 'membrane', 'lipid', 'small organic', 'surfactant', 'protein']]):
contrast_matching = True
else:
contrast_matching = False
return render_template('sldcalc.html', material=material, material_name=res[0]['name'],
material_description=res[0]['description'], deuterated=deuterated,
exchanged=exchanged, match_point=match_point,
contrast_matching=contrast_matching, xray_E=E.tolist(),
xray_rho_real=nan_to_num(rho_x.real).tolist(),
xray_rho_imag=nan_to_num(rho_x.imag).tolist(),
xray_delta=nan_to_num(delta).tolist(), xray_beta=nan_to_num(beta).tolist(),
validated=res[0]['validated'], validated_by=res[0]['validated_by'],
invalid=res[0]['invalid'], invalid_by=res[0]['invalid_by'],
formula=res[0]['formula'], density=material.dens, mu=material.mu)
class SLDDBWindow(QtWidgets.QMainWindow):
selected_material=None
def __init__(self):
super(SLDDBWindow, self).__init__() # Call the inherited classes __init__ method
self.ui=uic.loadUi('qt_interface/slddb_window.ui', self) # Load the .ui file
self.setColumns()
self.show() # Show the GUI
self.db=SLDDB(DB_FILE)
def setColumns(self):
tbl=self.ui.resultTable
tbl.setColumnCount(len(DB_MATERIALS_FIELDS)-len(DB_MATERIALS_HIDDEN_DATA))
self.headers=[]
for field in DB_MATERIALS_FIELDS:
if field in DB_MATERIALS_HIDDEN_DATA:
continue
self.headers.append(field)
tbl.setHorizontalHeaderLabels(self.headers)
for i in range(len(self.headers)):
tbl.setColumnHidden(i, True)
tbl=self.ui.entryTable
tbl.setRowCount(len(self.headers))
tbl.setVerticalHeaderLabels(self.headers)
def searchDatabase(self):
name=self.ui.nameEdit.text()
description=self.ui.descriptionEdit.text()
formula=self.ui.formulaEdit.text()
search={'name': name, 'description': description, 'formula': formula}
for key, value in list(search.items()):
if value.strip()=='':
del(search[key])
results=self.db.search_material(**search)
hidden_columns=[True for field in self.headers]
for row in results:
for i, field in enumerate(self.headers):
if row[field] is not None:
hidden_columns[i]=False
tbl=self.ui.resultTable
tbl.sortByColumn(-1, QtCore.Qt.AscendingOrder)
tbl.setRowCount(len(results))
for i, hidden in enumerate(hidden_columns):
tbl.setColumnHidden(i, hidden)
for i,result in enumerate(results):
for j, field in enumerate(self.headers):
item=result[field]
if type(item) is datetime:
item=str(item)
titem=QtWidgets.QTableWidgetItem()
titem.setData(QtCore.Qt.DisplayRole, item)
tbl.setItem(i, j, titem)
tbl.resizeColumnsToContents()
self.results=results
if len(results)==1:
tbl.setRangeSelected(QtWidgets.QTableWidgetSelectionRange(0, -1, 1, -1), True)
self.selectItem(0, 0)
def selectItem(self, row, col):
tbl=self.ui.resultTable
ID=tbl.indexFromItem(tbl.item(row, 0)).data()
orig_row=[res['ID'] for res in self.results].index(ID)
result=self.results[orig_row]
try:
material=self.db.select_material(result)
except Exception as e:
return
self.selected_material=material
self.ui.resultName.setText(result['name'])
self.updateResult()
def updateResult(self):
material=self.selected_material
if material is None:
return
if self.ui.densityVolumeSelect.currentIndex()==0:
self.ui.densityVolume.setText('%.4f'%material.dens)
else:
self.ui.densityVolume.setText('%.4g'%(1000./material.fu_dens))
self.ui.neutronSLD.setText("%.6f"%(1e6*material.rho_n.real))
self.ui.neutronSLDimag.setText("%.6f"%(1e6*material.rho_n.imag))
try:
rhox=material.rho_of_E(float(self.ui.xrayEnergyEdit.currentText()))
except ValueError:
self.ui.xraySLD.setText("")
self.ui.xraySLDimag.setText("")
else:
self.ui.xraySLD.setText("%.6f"%(1e6*rhox.real))
self.ui.xraySLDimag.setText("%.6f"%(1e6*rhox.imag))
